(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

C18H17NO5 — CID 71920587

IUPAC(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOc1coc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1=O
InChIInChI=1S/C18H17NO5/c1-10-11(2)19-15-5-4-12(6-14(10)15)18(21)24-8-13-7-16(20)17(22-3)9-23-13/h4-7,9,19H,8H2,1-3H3
InChIKeyZQCPQCMJWCROIS-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.10
Rot. Bonds4

About (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 71920587) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID71920587
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCOc1coc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1=O
InChIInChI=1S/C18H17NO5/c1-10-11(2)19-15-5-4-12(6-14(10)15)18(21)24-8-13-7-16(20)17(22-3)9-23-13/h4-7,9,19H,8H2,1-3H3
InChIKeyZQCPQCMJWCROIS-UHFFFAOYSA-N
XLogP3.10
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 33002914
(5-methoxy-4-oxopyran-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 71971121
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24523927

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 71920587) is (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is COc1coc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1=O.
What is the InChIKey of (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is ZQCPQCMJWCROIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10-11(2)19-15-5-4-12(6-14(10)15)18(21)24-8-13-7-16(20)17(22-3)9-23-13/h4-7,9,19H,8H2,1-3H3.
What are the key properties of (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 71920587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).